Mrv1652302241718342D          

 33 35  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896   -3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046   -2.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0402   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8607   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3456   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0100   -3.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1661   -2.4075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5553   -1.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992   -2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499   -0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4294   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0169   -1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -0.1370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.1600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    3.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    2.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002371

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.ClC1=CC=CC(NC(=O)NC2=NC=C(CCNC3=C4SC=CC4=NC=N3)S2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN6OS2.CH4O3S/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16;1-5(2,3)4/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26);1H3,(H,2,3,4)

> <INCHI_KEY>
FYCODPVDEFFWSR-UHFFFAOYSA-N

> <FORMULA>
C19H19ClN6O4S3

> <MOLECULAR_WEIGHT>
527.03

> <EXACT_MASS>
526.0318443

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.31130138566564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-chlorophenyl)-3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea; methanesulfonic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.616916784333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.340717572632705

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.162863610533655

> <JCHEM_PKA_STRONGEST_BASIC>
3.861047915663994

> <JCHEM_POLAR_SURFACE_AREA>
91.83

> <JCHEM_REFRACTIVITY>
114.94109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002371

> <NAME>
SNS-314 mesylate

> <DRUG_DRUGBANK_ID>
DB06134

> <DRUG_NAME>
SNS-314

> <CAS_NUMBER>
1146618-41-8

> <UNII>
KGW32FDY3U

$$$$